CID 75481503

Methyl n-[4-(chlorosulfonyl)-2-nitrophenyl]carbamate

Structural Information

Molecular Formula
C8H7ClN2O6S
SMILES
COC(=O)NC1=C(C=C(C=C1)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H7ClN2O6S/c1-17-8(12)10-6-3-2-5(18(9,15)16)4-7(6)11(13)14/h2-4H,1H3,(H,10,12)
InChIKey
XWOFMGSRLZPJFM-UHFFFAOYSA-N
Compound name
methyl N-(4-chlorosulfonyl-2-nitrophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.97134 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.97862 154.7
[M+Na]+ 316.96056 162.1
[M-H]- 292.96406 159.0
[M+NH4]+ 312.00516 169.9
[M+K]+ 332.93450 155.1
[M+H-H2O]+ 276.96860 154.3
[M+HCOO]- 338.96954 170.5
[M+CH3COO]- 352.98519 189.3
[M+Na-2H]- 314.94601 161.1
[M]+ 293.97079 158.5
[M]- 293.97189 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.